N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitro

Introduction

CAS No. :	733750-99-7	MDL No. :	MFCD14706714
Formula :	C21H24FN7O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGBKNTVAKIFYNU-UHFFFAOYSA-N
M.W :	505.52	Pubchem ID :	24939268
Synonyms :		Chemical Name :	N-(2-Fluoro-4-(methylsulfonyl)phenyl)-6-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5-nitropyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.82
TPSA :	168.31 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00234 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.14
Solubility :	0.0000364 mg/ml ; 0.0000000719 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000247 mg/ml ; 0.000000489 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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